3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

C22H30N6O3 — CID 11992631

IUPAC3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NCCN(C)C)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C22H30N6O3/c1-5-11-31-12-10-28-19-13-17(16-6-7-20(30-4)25-14-16)24-15-18(19)26-21(22(28)29)23-8-9-27(2)3/h6-7,13-15H,5,8-12H2,1-4H3,(H,23,26)
InChIKeyGVPJUOVLCBLQQT-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.26
Rot. Bonds11

About 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one

3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (PubChem CID 11992631) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
PubChem CID11992631
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c(=O)c(NCCN(C)C)nc2cnc(-c3ccc(OC)nc3)cc21
InChIInChI=1S/C22H30N6O3/c1-5-11-31-12-10-28-19-13-17(16-6-7-20(30-4)25-14-16)24-15-18(19)26-21(22(28)29)23-8-9-27(2)3/h6-7,13-15H,5,8-12H2,1-4H3,(H,23,26)
InChIKeyGVPJUOVLCBLQQT-UHFFFAOYSA-N
XLogP2.26
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one (CID 11992631) is 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is CCCOCCn1c(=O)c(NCCN(C)C)nc2cnc(-c3ccc(OC)nc3)cc21.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
The InChIKey is GVPJUOVLCBLQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-5-11-31-12-10-28-19-13-17(16-6-7-20(30-4)25-14-16)24-15-18(19)26-21(22(28)29)23-8-9-27(2)3/h6-7,13-15H,5,8-12H2,1-4H3,(H,23,26).
What are the key properties of 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one?
3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one has a molecular weight of 426.52 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-7-(6-methoxy-3-pyridinyl)-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 11992631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).